ADL5747 - Moligand™,≥98% , Agonist of δ receptor;Agonist of κ receptor;Agonist of μ receptor, CAS No.850176-30-6, Agonist of δ receptor;Agonist of κ receptor;Agonist of μ receptor

CAS: 850176-30-6 Cat. No.: A607413 Molecular Weight: 392.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM50297342 | starbld0020866 | A13479 | Benzamide, N,N-diethyl-3-hydroxy-4-spiro(2H-1-benzopyran-2,4'-piperidin)-4-yl- | GTPL9003 | BRJ718SA03 | compound 36 [PMID: 19694468] | N,N-Diethyl-3-hydroxy-4-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide | N,N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ADL-5747 is a selective agonist of the δ-opioid receptor (DOR). By binding to the δ-opioid receptors, ADL-5747 activates these receptors, thereby playing a role in pain management pathways. ADL-5747 can be used for research into pain management mechanisms

Specifications

Synonyms

BDBM50297342 | starbld0020866 | A13479 | Benzamide, N, N-diethyl-3-hydroxy-4-spiro(2H-1-benzopyran-2, 4'-piperidin)-4-yl- | GTPL9003 | BRJ718SA03 | compound 36 [PMID: 19694468] | N, N-Diethyl-3-hydroxy-4-(spiro[chromene-2, 4''-piperidine]-4-yl)benzamide | N, N

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of δ receptor;Agonist of κ receptor;Agonist of μ receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C1=CC(=C(C=C1)C2=CC3(CCNCC3)OC4=CC=CC=C42)O
• IUPAC Name: N,N-diethyl-3-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide
• InChIKey: ALGHKWSXJUQNJJ-UHFFFAOYSA-N
• INCHI: 1S/C24H28N2O3/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3
• Isomeric SMILES: CCN(CC)C(=O)C1=CC(=C(C=C1)C2=CC3(CCNCC3)OC4=CC=CC=C42)O
• Alternate CAS: 850176-30-6
• MeSH Entry Terms: ADL 5747;ADL-5747;ADL5747;N,N-diethyl-3-hydroxy-4-(spiro(chromene-2,4'-piperidine)-4-yl)benzamide
• Molecular Weight: 392.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavenes
• Alternative Parents: 1-benzopyrans Benzamides Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Piperidines Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Neoflavene - Benzopyran - 1-benzopyran - Benzamide - Benzoic acid or derivatives - Benzoyl - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavenes. These are neoflavonoids with a structure based on a 4-phenylchromene skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

OPRD1 Tclin Delta-type opioid receptor (3 Activities)

Discover Target: OPRD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRK1 Tclin Kappa-type opioid receptor (1 Activities)

Discover Target: OPRK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRM1 Tclin Mu-type opioid receptor (1 Activities)

Discover Target: OPRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCND3 Tclin Voltage-gated potassium channel subunit Kv4.3 (100 Activities)

Discover Target: KCND3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 392.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.21 Da
• Monoisotopic Mass: 392.21 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1